7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C23H29FN10O3 — CID 155277331

IUPAC7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1cnc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1
InChIInChI=1S/C23H29FN10O3/c1-31(18-14-19-28-20(22-26-3-10-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-12-11-35-2/h3,10,13-15H,4-9,11-12H2,1-2H3,(H2,25,29)
InChIKeyVPZBEUMEYPPKKB-UHFFFAOYSA-N
MW512.55 g/mol
LogP1.18
Rot. Bonds10

About 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 155277331) has the molecular formula C23H29FN10O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID155277331
Molecular FormulaC23H29FN10O3
Molecular Weight512.55 g/mol
Exact Mass512.24
IUPAC Name7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1cnc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1
InChIInChI=1S/C23H29FN10O3/c1-31(18-14-19-28-20(22-26-3-10-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-12-11-35-2/h3,10,13-15H,4-9,11-12H2,1-2H3,(H2,25,29)
InChIKeyVPZBEUMEYPPKKB-UHFFFAOYSA-N
XLogP1.18
TPSA136.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 155277331) is 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is COCCOc1cnc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1.
What is the InChIKey of 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is VPZBEUMEYPPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN10O3/c1-31(18-14-19-28-20(22-26-3-10-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-12-11-35-2/h3,10,13-15H,4-9,11-12H2,1-2H3,(H2,25,29).
What are the key properties of 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 512.55 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-[4-[3-fluoro-5-(2-methoxyethoxy)-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 155277331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).